# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.46277837
_cell_length_b   6.70321363
_cell_length_c   65.87883728
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe39
_cell_volume   1060.02502902
_cell_formula_units_Z   39
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe1  1  0.277520  0.223854  0.139678  1
  Fe  Fe2  1  1.098708  0.572281  0.144566  1
  Fe  Fe3  1  0.387383  0.938540  0.161505  1
  Fe  Fe4  1  0.952439  0.283613  0.173799  1
  Fe  Fe5  1  0.722767  0.622624  0.178197  1
  Fe  Fe6  1  0.697205  0.934249  0.196953  1
  Fe  Fe7  1  0.428997  0.261400  0.206261  1
  Fe  Fe8  1  0.169089  0.580891  0.210514  1
  Fe  Fe9  1  1.129166  0.881441  0.229036  1
  Fe  Fe10  1  0.870221  0.210175  0.237553  1
  Fe  Fe11  1  0.592350  0.544781  0.244574  1
  Fe  Fe12  1  0.621421  0.876846  0.261341  1
  Fe  Fe13  1  0.308247  0.233983  0.271529  1
  Fe  Fe14  1  0.898379  0.589627  0.281283  1
  Fe  Fe15  1  0.426339  0.951621  0.294846  1
  Fe  Fe16  1  1.009616  0.309878  0.305299  1
  Fe  Fe17  1  0.571221  0.663277  0.316183  1
  Fe  Fe18  1  1.134701  1.024653  0.328340  1
  Fe  Fe19  1  0.701031  0.380805  0.339171  1
  Fe  Fe20  1  0.264584  0.738297  0.350629  1
  Fe  Fe21  1  0.828136  0.095790  0.362088  1
  Fe  Fe22  1  0.394467  0.451941  0.372919  1
  Fe  Fe23  1  0.957946  0.813317  0.385076  1
  Fe  Fe24  1  0.519551  0.166716  0.395960  1
  Fe  Fe25  1  1.102828  0.524974  0.406412  1
  Fe  Fe26  1  0.630788  0.886968  0.419976  1
  Fe  Fe27  1  0.220920  0.242611  0.429729  1
  Fe  Fe28  1  0.907746  0.599749  0.439918  1
  Fe  Fe29  1  0.936818  0.931813  0.456685  1
  Fe  Fe30  1  0.658946  0.266419  0.463706  1
  Fe  Fe31  1  0.400001  0.595153  0.472223  1
  Fe  Fe32  1  0.360078  0.895704  0.490745  1
  Fe  Fe33  1  1.100170  0.215194  0.494998  1
  Fe  Fe34  1  0.831962  0.542345  0.504305  1
  Fe  Fe35  1  0.806400  0.853971  0.523062  1
  Fe  Fe36  1  0.576728  0.192981  0.527459  1
  Fe  Fe37  1  1.141784  0.538055  0.539754  1
  Fe  Fe38  1  0.430459  0.904314  0.556692  1
  Fe  Fe39  1  0.251647  0.252741  0.561581  1
